(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-selenophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C15H15N3O4Se — CID 44626759

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-selenophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ccc3c(-c4ccc[se]4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H15N3O4Se/c19-6-9-12(20)13(21)15(22-9)18-4-3-8-11(10-2-1-5-23-10)16-7-17-14(8)18/h1-5,7,9,12-13,15,19-21H,6H2/t9-,12-,13-,15-/m1/s1
InChIKeyKECQUZASKJGEIL-QGMIFYJMSA-N
MW380.26 g/mol
LogP-0.23
Rot. Bonds3

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-selenophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-selenophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 44626759) has the molecular formula C15H15N3O4Se and a molecular weight of 380.26 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-selenophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-selenophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID44626759
Molecular FormulaC15H15N3O4Se
Molecular Weight380.26 g/mol
Exact Mass381.02
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-selenophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ccc3c(-c4ccc[se]4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H15N3O4Se/c19-6-9-12(20)13(21)15(22-9)18-4-3-8-11(10-2-1-5-23-10)16-7-17-14(8)18/h1-5,7,9,12-13,15,19-21H,6H2/t9-,12-,13-,15-/m1/s1
InChIKeyKECQUZASKJGEIL-QGMIFYJMSA-N
XLogP-0.23
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-selenophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-selenophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 44626759) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-selenophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-selenophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-selenophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2ccc3c(-c4ccc[se]4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-selenophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is KECQUZASKJGEIL-QGMIFYJMSA-N. The full InChI is InChI=1S/C15H15N3O4Se/c19-6-9-12(20)13(21)15(22-9)18-4-3-8-11(10-2-1-5-23-10)16-7-17-14(8)18/h1-5,7,9,12-13,15,19-21H,6H2/t9-,12-,13-,15-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-selenophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-selenophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 380.26 g/mol, XLogP of -0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-selenophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 44626759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).